ChemSpider 2D Image | N-(2-Methylphenyl)-1,3,5-triazine-2,4-diamine | C10H11N5

N-(2-Methylphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC10H11N5
  • Average mass201.228 Da
  • Monoisotopic mass201.101440 Da
  • ChemSpider ID614567

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3,5-Triazine-2,4-diamine, N2-(2-methylphenyl)- [ACD/Index Name]
2-amino-4-(2-methylphenylamino)-1,3,5-triazine
N-(2-Methylphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-(2-Methylphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-(2-Méthylphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N-(4-amino-1,3,5-triazin-2-yl)-N-(2-methylphenyl)amine
(4-amino(1,3,5-triazin-2-yl))(2-methylphenyl)amine
1,3,5-triazine-2,4-diamine, N-(2-methylphenyl)-
2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
58759-26-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13296641 [DBID]
ZINC00089418 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 429.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.3±26.8 °C
Index of Refraction: 1.693
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.28
ACD/KOC (pH 5.5): 128.74
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.44
ACD/KOC (pH 7.4): 132.03
Polar Surface Area: 77 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 71.2±3.0 dyne/cm
Molar Volume: 153.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-006  (Modified Grain method)
    Subcooled liquid VP: 6.54E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  580
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.95 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -7.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2484
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1639  (months      )
   Biowin4 (Primary Survey Model) :   3.2146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0025
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6467
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00872 Pa (6.54E-005 mm Hg)
  Log Koa (Koawin est  ): 10.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000344 
       Octanol/air (Koa) model:  0.00285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.1939 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  894.3
      Log Koc:  2.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.667 (BCF = 4.648)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.548E+006  hours   (1.062E+005 days)
    Half-Life from Model Lake : 2.779E+007  hours   (1.158E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00209         1.42         1000       
   Water     19.6            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  0.0997          1.3e+004     0          
     Persistence Time: 2.03e+003 hr




                    

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